5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide

C20H18ClF2N3O2S — CID 134585277

IUPAC5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide
SMILESCCC(Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1
InChIInChI=1S/C20H18ClF2N3O2S/c1-2-16(13-7-4-3-5-8-13)24-17-12-15(22)18(11-14(17)21)29(27,28)26-20-10-6-9-19(23)25-20/h3-12,16,24H,2H2,1H3,(H,25,26)
InChIKeyQHJRVJZLGQNKBR-UHFFFAOYSA-N
MW437.90 g/mol
LogP5.38
Rot. Bonds7

About 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide

5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide (PubChem CID 134585277) has the molecular formula C20H18ClF2N3O2S and a molecular weight of 437.90 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide
PubChem CID134585277
Molecular FormulaC20H18ClF2N3O2S
Molecular Weight437.90 g/mol
Exact Mass437.08
IUPAC Name5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide
SMILESCCC(Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1
InChIInChI=1S/C20H18ClF2N3O2S/c1-2-16(13-7-4-3-5-8-13)24-17-12-15(22)18(11-14(17)21)29(27,28)26-20-10-6-9-19(23)25-20/h3-12,16,24H,2H2,1H3,(H,25,26)
InChIKeyQHJRVJZLGQNKBR-UHFFFAOYSA-N
XLogP5.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.90
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide (CID 134585277) is 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide is CCC(Nc1cc(F)c(S(=O)(=O)Nc2cccc(F)n2)cc1Cl)c1ccccc1.
What is the InChIKey of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide?
The InChIKey is QHJRVJZLGQNKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O2S/c1-2-16(13-7-4-3-5-8-13)24-17-12-15(22)18(11-14(17)21)29(27,28)26-20-10-6-9-19(23)25-20/h3-12,16,24H,2H2,1H3,(H,25,26).
What are the key properties of 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide?
5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide has a molecular weight of 437.90 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-(6-fluoro-2-pyridinyl)-4-(1-phenylpropylamino)benzenesulfonamide is sourced from PubChem (CID 134585277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).